GENERAL INFO

Title: 000091927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.417686296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2032 1.9569 0.0003 8.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5444 -96.1460 -98.2535 -11.8662 -0.0021 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -994.417697984 Eh
Zero-point correction 0.107893 Eh
Thermal correction to Energy 0.120212 Eh
Thermal correction to Enthalpy 0.121156 Eh
Thermal correction to Gibbs Free Energy 0.067772 Eh
Sum of electronic and zero-point Energies -994.309805 Eh
Sum of electronic and thermal Energies -994.297486 Eh
Sum of electronic and thermal Enthalpies -994.296542 Eh
Sum of electronic and thermal Free Energies -994.349926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1475 -2.1766 -0.0003 8.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7205 -93.2245 -98.2534 15.7361 0.0016 0.0009

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